3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one

C27H29FN4O5 — CID 171902555

About 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one

3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171902555) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 171902555
• Molecular Formula: C27H29FN4O5
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
• SMILES: COc1cccc(F)c1-c1noc(C2CC2)c1COC1CCN(c2ccc(C3NOC(=O)N3)cc2)CC1
• InChI: InChI=1S/C27H29FN4O5/c1-34-22-4-2-3-21(28)23(22)24-20(25(36-30-24)16-5-6-16)15-35-19-11-13-32(14-12-19)18-9-7-17(8-10-18)26-29-27(33)37-31-26/h2-4,7-10,16,19,26,31H,5-6,11-15H2,1H3,(H,29,33)
• InChIKey: QNJCUAAIGJTLKE-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 98.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one (CID 171902555) is 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one is COc1cccc(F)c1-c1noc(C2CC2)c1COC1CCN(c2ccc(C3NOC(=O)N3)cc2)CC1.

What is the InChIKey of 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is QNJCUAAIGJTLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-34-22-4-2-3-21(28)23(22)24-20(25(36-30-24)16-5-6-16)15-35-19-11-13-32(14-12-19)18-9-7-17(8-10-18)26-29-27(33)37-31-26/h2-4,7-10,16,19,26,31H,5-6,11-15H2,1H3,(H,29,33).

What are the key properties of 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?

3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 508.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[5-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171902555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).